@mmoderwell

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -716.1492 eV; energy change = -0.2003 eV; symmetry: P1 → P1

Phase diagram of Fe4(CoNi)3; eabovehull: 0.153355 eV/atom; predicted_stable: False

Fe40Co30Ni30 (requested SG: Pban #50, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Phase diagram of Fe7Co2N; eabovehull: 0.232735 eV/atom; predicted_stable: False

Fe70Co20N10 (requested SG: P6/mcc #192, calculated SG: P1 #1, optimized: 400 steps, cell relaxed (isotropic))

Phase diagram of Fe6Co2N; eabovehull: 0.253307 eV/atom; predicted_stable: False

Phase diagram of Fe6Co2N; eabovehull: 0.095075 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.05 THz

Fe12Co4N2 (requested SG: P-43m #215, calculated SG: P1 #1, optimized: 166 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Fe12Co4N2 (requested SG: P222 #16, calculated SG: P1 #1, optimized: 172 steps, cell relaxed (isotropic))

Phase diagram of Fe6Co2N; eabovehull: 0.087455 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.04 THz

Fe12Co4N2 (requested SG: P-4m2 #115, calculated SG: Amm2 #38, optimized: 254 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.06 THz

Phase diagram of Fe6Co2N; eabovehull: 0.158803 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: P42/mnm #136, calculated SG: P1 #1, optimized: 256 steps, cell relaxed (isotropic))

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.07 THz

Phase diagram of Fe6Co2N; eabovehull: 0.093400 eV/atom; predicted_stable: False

Fe12Co4N2 (requested SG: P42/mmc #131, calculated SG: C2 #5, optimized: 268 steps, cell relaxed (isotropic))